(2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one

C32H34FN3O2S — CID 58538887

IUPAC(2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
SMILESCc1cccc(/C=C2\Sc3ccc(C(=O)CCCCN4CCN(c5ccccc5F)CC4)cc3N(C)C2=O)c1
InChIInChI=1S/C32H34FN3O2S/c1-23-8-7-9-24(20-23)21-31-32(38)34(2)28-22-25(13-14-30(28)39-31)29(37)12-5-6-15-35-16-18-36(19-17-35)27-11-4-3-10-26(27)33/h3-4,7-11,13-14,20-22H,5-6,12,15-19H2,1-2H3/b31-21-
InChIKeyRQIIFUVXGXSOKU-YQYKVWLJSA-N
MW543.71 g/mol
LogP6.42
Rot. Bonds8

About (2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one

(2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one (PubChem CID 58538887) has the molecular formula C32H34FN3O2S and a molecular weight of 543.71 g/mol. Its IUPAC name is (2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
PubChem CID58538887
Molecular FormulaC32H34FN3O2S
Molecular Weight543.71 g/mol
Exact Mass543.24
IUPAC Name(2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
SMILESCc1cccc(/C=C2\Sc3ccc(C(=O)CCCCN4CCN(c5ccccc5F)CC4)cc3N(C)C2=O)c1
InChIInChI=1S/C32H34FN3O2S/c1-23-8-7-9-24(20-23)21-31-32(38)34(2)28-22-25(13-14-30(28)39-31)29(37)12-5-6-15-35-16-18-36(19-17-35)27-11-4-3-10-26(27)33/h3-4,7-11,13-14,20-22H,5-6,12,15-19H2,1-2H3/b31-21-
InChIKeyRQIIFUVXGXSOKU-YQYKVWLJSA-N
XLogP6.42
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373988
(2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250326
(2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 46250285
(2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one
CID 46250452
4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621763
(2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 58538908
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 4668367
(2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250310
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5047171
(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 46250278
(2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one
CID 46250177
(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,4-benzothiazine-6-carboxamide
CID 92657127

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one (CID 58538887) is (2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one is Cc1cccc(/C=C2\Sc3ccc(C(=O)CCCCN4CCN(c5ccccc5F)CC4)cc3N(C)C2=O)c1.
What is the InChIKey of (2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one?
The InChIKey is RQIIFUVXGXSOKU-YQYKVWLJSA-N. The full InChI is InChI=1S/C32H34FN3O2S/c1-23-8-7-9-24(20-23)21-31-32(38)34(2)28-22-25(13-14-30(28)39-31)29(37)12-5-6-15-35-16-18-36(19-17-35)27-11-4-3-10-26(27)33/h3-4,7-11,13-14,20-22H,5-6,12,15-19H2,1-2H3/b31-21-.
What are the key properties of (2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one?
(2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one has a molecular weight of 543.71 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 58538887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).